5-[(4-methylphenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid

C16H13NO2S2 — CID 134460914

IUPAC5-[(4-methylphenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid
SMILESCc1ccc(SNc2ccc3sc(C(=O)O)cc3c2)cc1
InChIInChI=1S/C16H13NO2S2/c1-10-2-5-13(6-3-10)21-17-12-4-7-14-11(8-12)9-15(20-14)16(18)19/h2-9,17H,1H3,(H,18,19)
InChIKeyHNVMRTRLPZFKQQ-UHFFFAOYSA-N
MW315.42 g/mol
LogP5.03
Rot. Bonds4

About 5-[(4-methylphenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid

5-[(4-methylphenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid (PubChem CID 134460914) has the molecular formula C16H13NO2S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 5-[(4-methylphenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-methylphenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid
PubChem CID134460914
Molecular FormulaC16H13NO2S2
Molecular Weight315.42 g/mol
Exact Mass315.04
IUPAC Name5-[(4-methylphenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid
SMILESCc1ccc(SNc2ccc3sc(C(=O)O)cc3c2)cc1
InChIInChI=1S/C16H13NO2S2/c1-10-2-5-13(6-3-10)21-17-12-4-7-14-11(8-12)9-15(20-14)16(18)19/h2-9,17H,1H3,(H,18,19)
InChIKeyHNVMRTRLPZFKQQ-UHFFFAOYSA-N
XLogP5.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.42
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(4-chlorophenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid
CID 134460866
5-(carbamothioylamino)-1-benzothiophene-2-carboxylic acid
CID 169360015
5-methyl-1-benzothiophene;5-methyl-1-benzothiophene-2-carboxylic acid
CID 160776630
6-methyl-1-benzothiophene-2-carboxylic acid
CID 12813850
S-methyl 5-methyl-1-benzothiophene-2-carbothioate
CID 118424955
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1-benzothiophene-2-carboxylic acid
CID 168541017
thieno[2,3-f][1]benzothiole-2,6-dicarboxylic acid
CID 139034065
5-chlorosulfonyl-1-benzothiophene-2-carboxylic acid
CID 98769835
5-[(4-methylphenyl)sulfanylamino]-N'-phenylsulfanyl-1-benzofuran-2-carbohydrazide
CID 142129833
5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylic acid
CID 142617172
N,N-dimethyl-5-(methylamino)-1-benzothiophene-2-carboxamide
CID 145325649
5-(bromomethyl)-1-benzothiophene-2-carboxylic acid
CID 19994692

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-[(4-methylphenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid (CID 134460914) is 5-[(4-methylphenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(4-methylphenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-[(4-methylphenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid is Cc1ccc(SNc2ccc3sc(C(=O)O)cc3c2)cc1.
What is the InChIKey of 5-[(4-methylphenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid?
The InChIKey is HNVMRTRLPZFKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S2/c1-10-2-5-13(6-3-10)21-17-12-4-7-14-11(8-12)9-15(20-14)16(18)19/h2-9,17H,1H3,(H,18,19).
What are the key properties of 5-[(4-methylphenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid?
5-[(4-methylphenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid has a molecular weight of 315.42 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 134460914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).